(2S)-2-[(19S)-19-amino-14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxybutanal

C25H26FN3O4 — CID 163276344

IUPAC(2S)-2-[(19S)-19-amino-14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxybutanal
SMILESCC[C@@](O)(C=O)c1cc2n(c(=O)c1COC)Cc1c-2nc2cc(F)c(C)c3c2c1[C@@H](N)CC3
InChIInChI=1S/C25H26FN3O4/c1-4-25(32,11-30)16-7-20-23-14(9-29(20)24(31)15(16)10-33-3)21-18(27)6-5-13-12(2)17(26)8-19(28-23)22(13)21/h7-8,11,18,32H,4-6,9-10,27H2,1-3H3/t18-,25+/m0/s1
InChIKeyPELDEELHWZMVMP-AVRWGWEMSA-N
MW451.50 g/mol
LogP2.76
Rot. Bonds5

About (2S)-2-[(19S)-19-amino-14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxybutanal

(2S)-2-[(19S)-19-amino-14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxybutanal (PubChem CID 163276344) has the molecular formula C25H26FN3O4 and a molecular weight of 451.50 g/mol. Its IUPAC name is (2S)-2-[(19S)-19-amino-14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxybutanal.

Molecular Properties

Compound Name(2S)-2-[(19S)-19-amino-14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxybutanal
PubChem CID163276344
Molecular FormulaC25H26FN3O4
Molecular Weight451.50 g/mol
Exact Mass451.19
IUPAC Name(2S)-2-[(19S)-19-amino-14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxybutanal
SMILESCC[C@@](O)(C=O)c1cc2n(c(=O)c1COC)Cc1c-2nc2cc(F)c(C)c3c2c1[C@@H](N)CC3
InChIInChI=1S/C25H26FN3O4/c1-4-25(32,11-30)16-7-20-23-14(9-29(20)24(31)15(16)10-33-3)21-18(27)6-5-13-12(2)17(26)8-19(28-23)22(13)21/h7-8,11,18,32H,4-6,9-10,27H2,1-3H3/t18-,25+/m0/s1
InChIKeyPELDEELHWZMVMP-AVRWGWEMSA-N
XLogP2.76
TPSA107.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (2S)-2-[(19S)-19-amino-14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxybutanal with MolForge

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Related Compounds

(19-amino-7-butan-2-yl-14-fluoro-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl)methyl formate
CID 163276269
ethane;(2S)-2-[14-fluoro-15-methyl-6-(2-methylbutyl)-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxybutanal
CID 169179066
(10S,23S)-23-amino-18-fluoro-19-methyl-10-propyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
CID 154980866
N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-2-phenylacetamide
CID 177137074
N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide
CID 171559126
(23S)-23-amino-10-(2-cyclobutylethyl)-18-fluoro-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
CID 167050521
3-(1,3-dioxolan-2-yl)-N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]propanamide;ethane
CID 171558999
10-ethyl-18-fluoro-23-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione;formamide
CID 163276390
(10S,23S)-23-amino-10-ethyl-18-fluoro-19-methyl-9-methylidene-10-[(2-methylpropan-2-yl)oxy]-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-5-one
CID 158317582
23-amino-10-ethyl-18-fluoro-19-methyl-10-nitroso-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
CID 171522594
2-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]butanal;1-(1-methylcyclobutyl)ethenamine
CID 178136319
(10S,23S)-23-amino-10-(2-cyclobutylethyl)-18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
CID 167048538

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(19S)-19-amino-14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxybutanal?
The IUPAC name of (2S)-2-[(19S)-19-amino-14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxybutanal (CID 163276344) is (2S)-2-[(19S)-19-amino-14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxybutanal.
What is the SMILES notation for (2S)-2-[(19S)-19-amino-14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxybutanal?
The canonical SMILES for (2S)-2-[(19S)-19-amino-14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxybutanal is CC[C@@](O)(C=O)c1cc2n(c(=O)c1COC)Cc1c-2nc2cc(F)c(C)c3c2c1[C@@H](N)CC3.
What is the InChIKey of (2S)-2-[(19S)-19-amino-14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxybutanal?
The InChIKey is PELDEELHWZMVMP-AVRWGWEMSA-N. The full InChI is InChI=1S/C25H26FN3O4/c1-4-25(32,11-30)16-7-20-23-14(9-29(20)24(31)15(16)10-33-3)21-18(27)6-5-13-12(2)17(26)8-19(28-23)22(13)21/h7-8,11,18,32H,4-6,9-10,27H2,1-3H3/t18-,25+/m0/s1.
What are the key properties of (2S)-2-[(19S)-19-amino-14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxybutanal?
(2S)-2-[(19S)-19-amino-14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxybutanal has a molecular weight of 451.50 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(19S)-19-amino-14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxybutanal is sourced from PubChem (CID 163276344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).